[10a-Z12-1~11] 12.6 Nanobiotechnology

[10a-Z12-10] [Highlight]Interaction analyses on SARS-CoV-2 spike proteins by using fragment molecular orbital method

〇Kazuki Akisawa¹, Ryo Hatada¹, Koji Okuwaki¹, Yuji Mochizuki^1,2, Kaori Fukuzawa³, Yuto Komeiji⁴, Shigenori Tanaka⁵ (1.Rikkyo Univ., 2.Univ. Tokyo, 3.Hoshi Univ., 4.AIST, 5.Kobe Univ.)

Keywords:Fragment molecular orbital method (FMO), Singular Value Decomposition (SVD), SARS-CoV-2

We performed interaction analyses on the spike proteins of SARS-CoV-2 which is the cause of new coronavirus disease (COVID-19), based on the world-largest FMO calculations with higher-order electron correlations. The analyses revealed the sizable differences in inter-chain interaction energies between the closed form and the open form, where the latter commits the infection to human cells. Furthermore, the singular value decomposition (SVD) was used to identify the importance residues in interactions among chains. We will report on the details of these results on the presentation day.